8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine

C14H11Br2ClO2S — CID 107964696

IUPAC8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Br)c1csc(Br)c1)OCCCO2
InChIInChI=1S/C14H11Br2ClO2S/c15-13-4-8(7-20-13)14(16)9-5-11-12(6-10(9)17)19-3-1-2-18-11/h4-7,14H,1-3H2
InChIKeyCQWWOAKOKNQSGV-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.81
Rot. Bonds2

About 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine

8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 107964696) has the molecular formula C14H11Br2ClO2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID107964696
Molecular FormulaC14H11Br2ClO2S
Molecular Weight438.57 g/mol
Exact Mass435.85
IUPAC Name8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Br)c1csc(Br)c1)OCCCO2
InChIInChI=1S/C14H11Br2ClO2S/c15-13-4-8(7-20-13)14(16)9-5-11-12(6-10(9)17)19-3-1-2-18-11/h4-7,14H,1-3H2
InChIKeyCQWWOAKOKNQSGV-UHFFFAOYSA-N
XLogP5.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine with MolForge

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Related Compounds

7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 114021610
(5-bromothiophen-3-yl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 107964192
7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684548
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445103
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
(3-bromophenyl)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
CID 61080813
7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 43152834
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 79997439
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362

Frequently Asked Questions

What is the IUPAC name of 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine (CID 107964696) is 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine is Clc1cc2c(cc1C(Br)c1csc(Br)c1)OCCCO2.
What is the InChIKey of 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is CQWWOAKOKNQSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClO2S/c15-13-4-8(7-20-13)14(16)9-5-11-12(6-10(9)17)19-3-1-2-18-11/h4-7,14H,1-3H2.
What are the key properties of 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 438.57 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 107964696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).